CID 135346794

Inupadenant

Structural Information

Molecular Formula
C25H26F2N8O4S2
SMILES
C[S@](=O)CCOC1=C(C=C(C(=C1)N2CCN(CC2)CCN3C4=C(C5=NC(=NN5C(=N4)N)C6=CC=CO6)SC3=O)F)F
InChI
InChI=1S/C25H26F2N8O4S2/c1-41(37)12-11-39-19-14-17(15(26)13-16(19)27)33-7-4-32(5-8-33)6-9-34-22-20(40-25(34)36)23-29-21(18-3-2-10-38-18)31-35(23)24(28)30-22/h2-3,10,13-14H,4-9,11-12H2,1H3,(H2,28,30)/t41-/m0/s1
InChIKey
QYCCLUSYHJXDEX-RWYGWLOXSA-N
Compound name
7-amino-10-[2-[4-[2,4-difluoro-5-[2-[(S)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

151
Patents

604.1486 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.15588 230.5
[M+Na]+ 627.13782 241.7
[M+NH4]+ 622.18242 232.7
[M+K]+ 643.11176 239.0
[M-H]- 603.14132 232.9
[M+Na-2H]- 625.12327 232.6
[M]+ 604.14805 233.2
[M]- 604.14915 233.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe